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  • Modeling simple alcohols in two dimensions
    Hribar-Lee, Barbara ; Dill, Ken A.
    The alcohol-water mixtures were studied within a two-dimensional model. The MB model was used for modeling water and alcohol molecules were modeled as non-flexible chains consisting of ... two-dimensional Lennard-Jones disks with the first disk having two hydrogen-bonding arms. The model was explored using NPT Monte Carlo computer simulation. The results were compared with the experimental thermodynamic properties of methanol-water mixtures. The qualitative agreement was obtained for the excess volume of mixing, but due tothe surface-volume effects not properly captured by two dimensional models, the excess enthalpy of mixing cannot be represented correctly by this model. Further, we studied the transfer of a single alcohol molecule into water, focusing on the trends exhibited by the methanol, ethanol, propanol, n-butanolseries. While small alcohol molecules show the correct trend the flexibility of the alcohol molecules should be taken into account to improve the agreement for higher alcohols.
    Vir: Acta chimica slovenica. - ISSN 1318-0207 (Vol. 53, no. 3, 2006, str. 257-263)
    Vrsta gradiva - članek, sestavni del
    Leto - 2006
    Jezik - angleški
    COBISS.SI-ID - 27964165

    Povezava(-e):

    Digitalna knjižnica Slovenije - dLib.si

vir: Acta chimica slovenica. - ISSN 1318-0207 (Vol. 53, no. 3, 2006, str. 257-263)

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